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The MDAnalysis Toolkits Registry

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Contents

This repository contains the source code for the MDAKits registry. The registry hosts a list of MDAKits which it then both documents and continually validate.

For more details about the MDAKit registry, see Section 4 of the MDAKit Whitepaper.

Creating a new MDAKit

The minimum specification for an MDAKit is defined under Section 3 of the MDAKit Whitepaper. To developers in creating best practices adhering projects, a cookiecutter has been made available.

Adding a new MDAKit

The registry is currently in development, the way by which new MDAKits are added is likely to change significantly over time. If you have any concerns or questions about the process, please reach out by raising an issue!

Adding a new MDAKit involves making a PR against this repository and adding a new metadata file within it's own respective directory under mdakits.

Workflow

Shown below is the MDAKit framework workflow.

The MDAKit Framework

For more details see the MDAKit Whitepaper.

License

All written documentation materials are provided under a CC-BY-4.0-SA license, whilst codes (CI, utilities, etc...) are licensed under ther terms of the MIT license. Please see the LICENSE for more details.

Acknowledgements

The development of this repository is supported by a grant from the Chan Zuckerberg Initiative under an EOSS4 award.

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